CID 5259291

N-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trihydroxy-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxybenzamide

Structural Information

Molecular Formula
C30H33N3O15
SMILES
C1C(C(OCC(C(OCC(C(O1)O)NC(=O)C2=C(C(=CC=C2)O)O)O)NC(=O)C3=C(C(=CC=C3)O)O)O)NC(=O)C4=C(C(=CC=C4)O)O
InChI
InChI=1S/C30H33N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,28-30,34-39,43-45H,10-12H2,(H,31,40)(H,32,41)(H,33,42)
InChIKey
JEHILWOPGKOFSS-UHFFFAOYSA-N
Compound name
N-[7,11-bis[(2,3-dihydroxybenzoyl)amino]-2,6,10-trihydroxy-1,5,9-trioxacyclododec-3-yl]-2,3-dihydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

675.19116 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.19844 276.0
[M+Na]+ 698.18038 278.6
[M-H]- 674.18388 273.6
[M+NH4]+ 693.22498 276.9
[M+K]+ 714.15432 271.1
[M+H-H2O]+ 658.18842 257.0
[M+HCOO]- 720.18936 277.7
[M+CH3COO]- 734.20501 280.6
[M+Na-2H]- 696.16583 301.3
[M]+ 675.19061 293.0
[M]- 675.19171 293.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.